446611
  -OEChem-10051719403D

 21 21  0     0  0  0  0  0  0999 V2000
   -0.3890   -2.2393   -0.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4074    0.2741    0.3537 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2399    0.2057    1.2196 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9644    0.1002   -1.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3085    0.1552   -0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0176   -1.0292   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9766    1.3796   -0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3949   -0.9894    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0632    0.2349    0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3540    1.4194   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1303    0.1409   -0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0727    0.1898    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5037    0.1581    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4393    2.3124   -0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9424   -1.9159    0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8691    2.3760   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183    0.0830   -1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8023    0.2463    1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5552   -2.1369   -0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7345   -0.6342    0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030    0.1878    1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01704

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HGEFWFBFQKWVMY-DUXPYHPUSA-N/SDF?record_type=3d

> <SMILES>
[H]\C(=C(\[H])C1=C(O)C=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O4/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+

> <INCHI_KEY>
HGEFWFBFQKWVMY-DUXPYHPUSA-N

> <FORMULA>
C9H8O4

> <MOLECULAR_WEIGHT>
180.1574

> <EXACT_MASS>
180.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
17.109905217423602

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(2,4-dihydroxyphenyl)prop-2-enoic acid

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
1.5289556166666665

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.16448721735092

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.642623560024654

> <JCHEM_PKA_STRONGEST_BASIC>
-5.649442592457466

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
47.0217

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(2,4-dihydroxyphenyl)prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$